N-benzyl-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

C21H20ClN5S — CID 10476638

IUPACN-benzyl-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C21H20ClN5S/c1-28-21-25-19(23-12-15-8-4-2-5-9-15)17-13-24-27(20(17)26-21)14-18(22)16-10-6-3-7-11-16/h2-11,13,18H,12,14H2,1H3,(H,23,25,26)
InChIKeyVRYGLOHNGHJHFM-UHFFFAOYSA-N
MW409.95 g/mol
LogP5.14
Rot. Bonds7

About N-benzyl-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

N-benzyl-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 10476638) has the molecular formula C21H20ClN5S and a molecular weight of 409.95 g/mol. Its IUPAC name is N-benzyl-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID10476638
Molecular FormulaC21H20ClN5S
Molecular Weight409.95 g/mol
Exact Mass409.11
IUPAC NameN-benzyl-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIInChI=1S/C21H20ClN5S/c1-28-21-25-19(23-12-15-8-4-2-5-9-15)17-13-24-27(20(17)26-21)14-18(22)16-10-6-3-7-11-16/h2-11,13,18H,12,14H2,1H3,(H,23,25,26)
InChIKeyVRYGLOHNGHJHFM-UHFFFAOYSA-N
XLogP5.14
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.95
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-benzyl-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 10476638) is N-benzyl-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1.
What is the InChIKey of N-benzyl-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is VRYGLOHNGHJHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5S/c1-28-21-25-19(23-12-15-8-4-2-5-9-15)17-13-24-27(20(17)26-21)14-18(22)16-10-6-3-7-11-16/h2-11,13,18H,12,14H2,1H3,(H,23,25,26).
What are the key properties of N-benzyl-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
N-benzyl-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 409.95 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(2-chloro-2-phenylethyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 10476638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).